EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6553C1CB9S
EPA CompTox	DTXSID30171979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6553C1CB9S

EPA CompTox

DTXSID30171979


InChI Key	MSYLETHDEIJMAF-UHFFFAOYSA-N
Smiles	ClC(=O)C(c1ccccc1)c1ccccc1
InChI	InChI=1S/C14H11ClO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H

InChI Key

MSYLETHDEIJMAF-UHFFFAOYSA-N

Smiles

ClC(=O)C(c1ccccc1)c1ccccc1

InChI

InChI=1S/C14H11ClO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H

Property Name	Value
Molecular Formula	C14H11Cl1O1
Molecular Weight	230.05
AlogP	3.58
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H11Cl1O1

Molecular Weight

230.05

AlogP

3.58

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1871-76-7
NORMAN SUSDAT
FDA SRS	6553C1CB9S
PubChem	74637
ChemSpider	67212.0

Resources

Reference

CAS NUMBER

1871-76-7

NORMAN SUSDAT

FDA SRS

6553C1CB9S

PubChem

74637

ChemSpider

67212.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,2-DIPHENYLACETYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References